tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate

C19H20FN3O2S3 — CID 68730889

IUPACtert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(Sc2nccs2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H20FN3O2S3/c1-19(2,3)25-18(24)23(4)11-12-10-14(13-6-5-7-21-15(13)20)16(27-12)28-17-22-8-9-26-17/h5-10H,11H2,1-4H3
InChIKeyPIHFUQCHGUDKQV-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.92
Rot. Bonds5

About tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68730889) has the molecular formula C19H20FN3O2S3 and a molecular weight of 437.59 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68730889
Molecular FormulaC19H20FN3O2S3
Molecular Weight437.59 g/mol
Exact Mass437.07
IUPAC Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(Sc2nccs2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H20FN3O2S3/c1-19(2,3)25-18(24)23(4)11-12-10-14(13-6-5-7-21-15(13)20)16(27-12)28-17-22-8-9-26-17/h5-10H,11H2,1-4H3
InChIKeyPIHFUQCHGUDKQV-UHFFFAOYSA-N
XLogP5.92
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate (CID 68730889) is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2cccnc2F)c(Sc2nccs2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is PIHFUQCHGUDKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S3/c1-19(2,3)25-18(24)23(4)11-12-10-14(13-6-5-7-21-15(13)20)16(27-12)28-17-22-8-9-26-17/h5-10H,11H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 437.59 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68730889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).